%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:34:18 %FLAG TITLE %FORMAT(20a4) 1,4-diaminoanthracene-9,10-dion %FLAG POINTERS %FORMAT(10I8) 28 5 10 20 18 30 36 52 0 0 147 1 20 30 52 6 8 5 6 0 0 0 0 0 0 0 0 0 28 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 O1 C8 C9 C10 C11 C12 C13 C14 O2 N1 N2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -2.19760938E+00 -2.19578715E+00 -1.59445125E+00 -2.29783203E+00 -2.29783203E+00 -1.59445125E+00 1.09206244E+01 -1.04614224E+01 -3.22716933E+00 3.38388111E+00 -2.60396667E+00 -2.60396667E+00 3.38388111E+00 -3.22716933E+00 1.09206244E+01 -1.04614224E+01 -1.52848652E+01 -1.52848652E+01 2.52743301E+00 2.52743301E+00 2.92285692E+00 2.92285692E+00 2.51649963E+00 2.51649963E+00 7.69892175E+00 7.69892175E+00 7.69892175E+00 7.69892175E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 8 6 6 6 6 6 6 6 8 7 7 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 3 3 4 4 4 4 4 4 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 10 12 11 7 9 3 12 10 9 9 8 7 3 1 3 3 2 1 1 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 3.49700000E+02 6.48000000E+02 4.49000000E+02 4.01200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.48700000E+00 1.21400000E+00 1.36400000E+00 1.01400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 6.46400000E+01 6.30300000E+01 6.86700000E+01 6.93400000E+01 4.90800000E+01 4.00500000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09683946E+00 2.06961231E+00 2.15443535E+00 2.09666493E+00 2.02685173E+00 2.00451150E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.00000000E+00 1.05000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 5.74393458E+05 3.79876399E+05 8.82619071E+05 6.06829342E+05 9.44293233E+05 7.62451550E+04 4.77908183E+04 7.91627154E+04 5.71629601E+03 2.27577561E+03 1.02595236E+03 2.12601181E+03 8.90987508E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.55666448E+02 5.64885984E+02 6.53361429E+02 6.77220874E+02 8.01323529E+02 1.04660679E+02 1.03580945E+02 1.26451907E+02 1.85196588E+01 1.82891803E+01 1.53505284E+01 2.09604198E+01 2.33864085E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 54 2 3 57 2 6 60 2 15 63 2 30 66 2 33 69 2 48 72 6 48 75 6 51 78 6 51 81 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 1 9 42 3 9 12 1 12 15 1 12 18 3 18 21 4 18 24 3 24 39 1 24 27 1 27 30 1 27 51 5 30 33 1 33 36 1 36 39 1 36 48 5 39 42 3 42 45 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 63 2 0 3 57 2 3 0 54 2 3 6 60 2 6 3 57 2 9 6 60 2 12 15 63 2 15 0 54 2 27 30 66 2 27 51 78 7 27 51 81 7 30 33 69 2 33 30 66 2 36 33 69 2 36 48 72 7 36 48 75 7 72 48 75 8 78 51 81 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 3 6 1 3 0 15 1 3 6 9 1 6 9 42 3 6 9 12 1 9 42 39 4 9 42 45 5 9 12 15 1 9 12 18 3 12 9 42 3 12 18 21 5 12 18 24 4 15 12 18 3 18 24 39 3 18 24 27 3 21 18 24 5 24 39 36 1 24 39 42 3 24 27 30 1 24 27 51 6 27 24 39 1 27 30 33 1 30 27 51 6 30 33 36 1 33 36 39 1 33 36 48 6 36 39 42 3 39 36 48 6 39 42 45 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 60 1 3 0 15 63 1 54 0 3 6 1 9 6 3 57 1 9 12 15 63 1 12 9 6 60 1 54 0 15 12 1 15 0 3 57 1 18 12 15 63 1 24 27 30 66 1 24 27 51 78 3 24 27 51 81 3 27 30 33 69 1 30 27 51 78 3 30 27 51 81 3 33 36 48 72 3 33 36 48 75 3 36 33 30 66 1 39 36 33 69 1 39 36 48 72 3 39 36 48 75 3 42 9 6 60 1 48 36 33 69 1 51 27 30 66 1 54 0 15 63 1 54 0 3 57 1 57 3 6 60 1 66 30 33 69 1 54 0 -15 -3 4 0 6 -3 -57 4 3 9 -6 -60 4 0 12 -15 -63 4 27 33 -30 -66 4 30 36 -33 -69 4 36 72 -48 -75 4 27 78 -51 -81 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 15 12 18 1 0 3 -6 9 1 3 0 15 12 1 3 6 9 42 1 3 6 -9 12 1 15 0 3 6 1 6 9 42 39 2 6 9 42 45 2 6 9 -12 15 1 6 9 12 18 1 9 42 39 24 2 9 42 39 36 2 9 12 18 21 2 9 12 -18 24 2 12 9 42 39 2 12 9 42 45 2 12 18 -24 39 2 12 18 24 27 2 15 12 9 42 1 15 12 18 21 2 15 12 18 24 2 18 12 9 42 1 18 24 39 36 1 18 24 -39 42 1 18 24 27 30 1 18 24 27 51 1 21 18 24 39 2 21 18 24 27 2 24 39 36 33 1 24 39 36 48 1 24 39 42 45 2 24 27 -30 33 1 27 24 39 36 1 27 24 39 42 1 27 30 -33 36 1 30 27 24 39 1 30 33 -36 39 1 30 33 36 48 1 33 30 27 51 1 33 36 39 42 1 36 39 42 45 2 39 24 27 51 1 42 39 36 48 1 42 6 -9 -12 4 18 9 -12 -15 4 12 24 -18 -21 5 18 27 -24 -39 4 24 30 -27 -51 4 33 39 -36 -48 4 42 24 -39 -36 4 9 39 -42 -45 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 19 20 21 22 3 4 5 6 15 19 20 21 22 4 5 6 7 14 15 16 19 20 21 5 6 7 8 9 13 14 15 16 20 21 22 6 7 8 9 10 14 15 16 19 21 22 7 8 9 15 19 20 22 8 9 10 11 13 14 15 18 22 9 10 14 10 11 12 13 14 15 16 17 18 23 27 28 11 12 13 14 15 18 23 24 27 28 12 13 14 17 18 23 24 27 28 13 14 15 17 18 23 24 25 26 14 15 16 17 23 24 25 26 15 16 17 18 24 25 26 16 17 21 0 24 25 26 23 27 28 20 22 21 0 0 24 0 26 0 28 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca c o ca ca ca ca ca ca c o nh nh ha ha ha ha ha ha hn hn hn hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0